[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate

C17H20N4O7 — CID 55311252

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C17H20N4O7/c1-4-17(3)15(24)20(16(25)19-17)8-14(23)28-9-13(22)18-11-6-5-10(2)7-12(11)21(26)27/h5-7H,4,8-9H2,1-3H3,(H,18,22)(H,19,25)
InChIKeyXATNJSDZLWEMKX-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.11
Rot. Bonds7

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 55311252) has the molecular formula C17H20N4O7 and a molecular weight of 392.37 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID55311252
Molecular FormulaC17H20N4O7
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C17H20N4O7/c1-4-17(3)15(24)20(16(25)19-17)8-14(23)28-9-13(22)18-11-6-5-10(2)7-12(11)21(26)27/h5-7H,4,8-9H2,1-3H3,(H,18,22)(H,19,25)
InChIKeyXATNJSDZLWEMKX-UHFFFAOYSA-N
XLogP1.11
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793359
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55311167
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794003
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793351
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55310015
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24687326
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793913
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2338322
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793430
ethyl 4-[[2-[2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxyacetyl]amino]benzoate
CID 7794040
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793907
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55311241

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 55311252) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is XATNJSDZLWEMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7/c1-4-17(3)15(24)20(16(25)19-17)8-14(23)28-9-13(22)18-11-6-5-10(2)7-12(11)21(26)27/h5-7H,4,8-9H2,1-3H3,(H,18,22)(H,19,25).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 392.37 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 55311252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).